Information card for entry 2214456

Structure parameters

• Chemical name: 1-[2-(4-Chlorophenyl)acetyl]-4-(2-methoxyphenyl)thiosemicarbazide
• Formula: C16 H16 Cl N3 O2 S
• Calculated formula: C16 H16 Cl N3 O2 S
• SMILES: S=C(Nc1ccccc1OC)NNC(=O)Cc1ccc(Cl)cc1
• Title of publication: 1-[2-(4-Chlorophenyl)acetyl]-4-(2-methoxyphenyl)thiosemicarbazide
• Authors of publication: Raja Ansar Hussain Khan; Rashid Iqbal; Habib-ur-Rehman; Ghulam Qadeer; Zhong-Min Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3299 - o3299
• a: 5.935 ± 0.005 Å
• b: 16.97 ± 0.005 Å
• c: 17.038 ± 0.005 Å
• α: 90°
• β: 98.948 ± 0.005°
• γ: 90°
• Cell volume: 1695.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes